AG00104C

13205-48-6 | Benzoic acid, 4-(methylthio)-

AG00104C

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CAS Number	13205-48-6
Catalog Number	AG00104C(AGN-PC-0JLUE3)
Chemical Name	Benzoic acid, 4-(methylthio)-
EC Number	236-171-5
IUPAC Name	4-methylsulfanylbenzoic acid
InChI	InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key	KWHCPERWLHBLOT-UHFFFAOYSA-N
MDL Number	MFCD00002555
Molecular Formula	C8H8O2S
Molecular Weight	168.2129
NSC Number	400301
SMILES	O=C(O)C1=CC=C(SC)C=C1
Synonyms	4-(methylthio)benzoic acid, 4-MTB, 4-(Methylthio)benzoic acid, 13205-48-6, 4-(Methylsulfanyl)benzoic acid, Benzoic acid, 4-(methylthio)-, 4-Methylthio benzoic acid, 4-methylsulfanylbenzoic acid, p-(Methylthio)benzoic acid, Benzoic acid, p-(methylthio)-, KWHCPERWLHBLOT-UHFFFAOYSA-N, MFCD00002555, 562836-64-0, 4-Methylthiobenzoicacid, 4-(methylthio) benzoic acid, EINECS 236-171-5, P-methiobenzoic acid, NSC400301, PubChem10665, ACMC-1BQAA, AC1Q4GYG, 4-methylbenzothioic O-acid, AC1L34ZQ, 4-(methylthio)-benzoic acid, SCHEMBL27422, 4-methylsulfanyl-benzoic acid, KSC492S9D, CHEMBL99816, para-(Methylthio)-benzoic acid, Jsp001939, CTK3J2991, 4-(METHYLTHIO)BENZOICACID, DTXSID80157324, 4-(Methylsulfanyl)benzoic acid #, HMS1730C04, ZINC388275, 4-(Methylthio)benzoic acid, 97%, KS-00000WD2, ANW-19407, CM-797, FD7312, SBB063176, AKOS000264501, MCULE-7001337405, NE32570, NSC-400301, RP23102, VZ36775, AC-16437, AS-49312, AB0010940, DB-072129, RT-001183, CS-0063816, FT-0082939, FT-0616817, FT-0731960, M1675, ST50407537, TL80073594, I01-0708, J-513776, J-620019, Z57989066, F2145-0977, 4-methylthiobenzoic acid, Benzoicacid,4-(methylthio)-, C8H8O2S, C8-H8-O2-S, CID83230, ACN-053705, A1390, 4-(Methylthio)benzoic acid, 98% - 1G 1g, (+)-(1S,3R)-N-Boc-3-aminocyclopentanecarboxylic acid, 4MI,

Complexity	139
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.025g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	168.21g/mol
Monoisotopic Mass	168.025g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

Lot Number